2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid

C10H8ClNO3 — CID 131262539

IUPAC2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
SMILESN#Cc1c(CCl)ccc(O)c1CC(=O)O
InChIInChI=1S/C10H8ClNO3/c11-4-6-1-2-9(13)7(3-10(14)15)8(6)5-12/h1-2,13H,3-4H2,(H,14,15)
InChIKeyQQHNPHXURFEEBR-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.63
Rot. Bonds3

About 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid

2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid (PubChem CID 131262539) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
PubChem CID131262539
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
SMILESN#Cc1c(CCl)ccc(O)c1CC(=O)O
InChIInChI=1S/C10H8ClNO3/c11-4-6-1-2-9(13)7(3-10(14)15)8(6)5-12/h1-2,13H,3-4H2,(H,14,15)
InChIKeyQQHNPHXURFEEBR-UHFFFAOYSA-N
XLogP1.63
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
CID 131291095
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
CID 131393292
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid (CID 131262539) is 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid is N#Cc1c(CCl)ccc(O)c1CC(=O)O.
What is the InChIKey of 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid?
The InChIKey is QQHNPHXURFEEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-4-6-1-2-9(13)7(3-10(14)15)8(6)5-12/h1-2,13H,3-4H2,(H,14,15).
What are the key properties of 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid?
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid has a molecular weight of 225.63 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid is sourced from PubChem (CID 131262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).